C41H69N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FYO7
FormulaC41H69N2O6P
IUPAC InChI Key
NQOBVMJBFPJLEM-KIXZUMFXSA-N
IUPAC InChI
InChI=1S/C41H69N2O6P/c1-12-48-50(46,49-13-2)40(37-18-20-38(21-19-37)41(45)47-25-22-32(7)17-14-16-30(3)4)43-24-15-23-42-39(44)36(11)29-35(10)28-34(9)27-33(8)26-31(5)6/h16,18-22,31,33-35,40,43H,11-15,17,23-29H2,1-10H3,(H,42,44)/b32-22-/t33-,34+,35-,40+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOP(=O)([C@@H](c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)NCCCNC(=O)C(=C)C[C@@H](C[C@H](C[C@@H](CC(C)C)C)C)C)OCC
Number of atoms119
Net Charge0
Forcefieldmultiple
Molecule ID371254
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:37 (hh:mm:ss)

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